8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C22H19FN2O5S — CID 58955033

IUPAC8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)O
InChIInChI=1S/C22H19FN2O5S/c1-14-7-9-18(23)20-17(14)11-12-25(21(20)22(26)27)31(28,29)16-8-10-19(24-13-16)30-15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3,(H,26,27)
InChIKeyDGMKALRJYSJMOO-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.69
Rot. Bonds5

About 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955033) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955033
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)O
InChIInChI=1S/C22H19FN2O5S/c1-14-7-9-18(23)20-17(14)11-12-25(21(20)22(26)27)31(28,29)16-8-10-19(24-13-16)30-15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3,(H,26,27)
InChIKeyDGMKALRJYSJMOO-UHFFFAOYSA-N
XLogP3.69
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955033) is 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)O.
What is the InChIKey of 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is DGMKALRJYSJMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-14-7-9-18(23)20-17(14)11-12-25(21(20)22(26)27)31(28,29)16-8-10-19(24-13-16)30-15-5-3-2-4-6-15/h2-10,13,21H,11-12H2,1H3,(H,26,27).
What are the key properties of 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).